ACCESSION: MSBNK-Washington_State_Univ-BML00835
RECORD_TITLE: Verapamil; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.907

CH$NAME: Verapamil
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₃₈N₂O₄
CH$EXACT_MASS: 454.283158
CH$SMILES: CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC
CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
CH$LINK: CAS 52-53-9
CH$LINK: CHEMSPIDER 2425
CH$LINK: PUBCHEM CID:2520
CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9041152

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.649
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 165
MS$FOCUSED_ION: PRECURSOR_M/Z 455.2905
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0gb9-0900000000-4dea228d69d59705fc18
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  103.0535 89 35
  104.0605 23 9
  105.0699 308 120
  107.0524 22 9
  118.0406 80 31
  119.0508 29 11
  120.0564 61 24
  121.063 96 37
  122.0732 31 12
  122.0997 45 18
  131.0494 25 10
  133.0638 296 116
  134.0718 200 78
  135.0437 160 62
  135.0792 133 52
  136.0543 24 9
  137.0566 24 9
  138.0693 32 12
  149.0575 28 11
  150.0667 1350 527
  150.099 35 14
  150.1101 32 12
  151.0723 173 68
  165.0898 2560 999
  165.1293 71 28
  165.149 27 11
  165.2075 29 11
  177.089 138 54
  191.1051 37 14
  202.0875 20 8
  217.1135 29 11
  218.1145 72 28
  243.1382 38 15
  245.1429 31 12
  260.1605 198 77
  261.1579 47 18
  303.2063 125 49
//